Gaussian 09 GINC-KIMIK2073 CBGUSER 000180566 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.13639999999987 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,8,7,9,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:20BrSS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s1s2s7;s2s3s5;s6;s6;s10;s11;s12s13;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27629.inp" -scrdir="/scratch/" chk=000180566.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 32 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 5 5 5 6 6 7 8 10 10 11 11 12 12 13 13 14 8 8 9 9 7 6 7 9 10 11 8 15 12 16 13 17 14 18 14 19 20 1.9439 1.8146 1.7825 1.6051 1.1991 1.461 1.445 1.3904 1.4019 1.402 1.5202 1.1183 1.3976 1.0892 1.3975 1.0892 1.399 1.09 1.3992 1.09 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 6 6 7 5 5 10 4 4 5 1 1 1 2 2 7 2 2 3 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 7 9 9 10 11 11 5 8 8 2 7 15 7 15 15 3 5 5 12 16 16 13 17 17 14 18 18 14 19 19 13 20 20 94.8717 120.4361 121.237 118.3267 118.846 119.3256 121.8265 122.6565 126.7118 110.6296 113.2786 108.4528 106.9812 106.8892 110.2383 111.0335 123.303 108.8548 127.8363 118.6114 120.8167 120.5715 118.5722 120.8946 120.532 120.3564 119.6166 120.027 120.3947 119.6095 119.9958 120.2382 119.8837 119.8781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 9 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 10 10 4 4 4 5 5 5 6 6 16 16 6 6 17 17 10 10 18 18 11 11 19 19 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 1 7 15 3 5 10 11 10 11 4 8 4 8 2 3 2 3 12 16 12 16 13 17 13 17 1 2 15 1 2 15 14 18 14 18 14 19 14 19 13 20 13 20 12 20 12 20 113.3948 -5.9938 -126.7718 -176.8033 4.0184 -70.772 108.7403 109.0529 -71.4348 -4.6553 175.8433 175.5148 -3.9866 179.5126 0.3822 -0.6589 -179.7893 179.509 -0.2909 0.0095 -179.7905 -179.6972 0.7011 -0.2 -179.8017 64.5232 -173.0166 -52.7465 -116.0004 6.4598 126.7299 0.1496 -179.891 179.95 -0.0905 0.2335 -179.7781 179.8366 -0.1749 -0.116 179.8815 179.9247 -0.0778 -0.0799 179.9226 179.9317 -0.0658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 112 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5356 NPrTT= 26173 LenC2= 4931 LenP2D= 16373. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 9.21D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00517 0.01127 0.01400 0.01714 0.02071 0.02089 0.02098 0.02101 0.02105 0.02112 0.02113 0.02115 0.03063 0.04387 0.06090 0.08323 0.11314 0.15469 0.15971 0.16000 0.16000 0.16001 0.16253 0.16541 0.19999 0.22006 0.22040 0.23254 0.23732 0.24125 0.24879 0.25051 0.25276 0.25669 0.26492 0.28585 0.31872 0.34810 0.34821 0.34845 0.34894 0.34905 0.35059 0.36915 0.41571 0.41753 0.44442 0.45420 0.45816 0.45940 0.46278 0.49870 0.93723 RFO step: Lambda=-8.77767523D-08. 1 2 0.00071493 0.00000037 0.00000048 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.86511 3.51403 3.48421 3.16167 2.35862 2.75078 2.70014 2.65649 2.66719 2.66705 2.89429 2.07234 2.66744 2.06885 2.66723 2.06734 2.67211 2.06895 2.67267 2.06909 2.06973 1.60109 2.08448 2.13680 2.06159 2.07239 2.09323 2.11738 2.17261 2.17098 1.93957 1.97168 1.88413 1.82108 1.87688 1.95876 1.95117 2.12959 1.91458 2.23896 2.07965 2.09640 2.10713 2.07847 2.09746 2.10725 2.09736 2.08758 2.09825 2.09853 2.08740 2.09725 2.09496 2.09433 2.09389 1.86997 -0.20723 -2.36011 -3.01971 0.13267 -1.10989 2.01129 2.05959 -1.10241 -0.11823 3.01539 2.99667 -0.15289 3.10231 -0.02762 -0.01174 3.14151 3.12470 -0.01393 0.00381 -3.13482 -3.12771 0.01625 -0.00706 3.13690 1.23859 -2.91213 -0.75461 -1.89504 0.23742 2.39494 0.00183 -3.13996 3.14044 -0.00135 0.00470 -3.13970 -3.13928 -0.00049 -0.00412 3.13994 3.13768 -0.00146 0.00081 3.13994 -3.13796 0.00117 -0.00001 -0.00001 0.00005 0.00016 -0.00003 -0.00002 0.00002 -0.00010 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00009 0.00023 0.00036 0.00006 -0.00010 0.00005 -0.00004 0.00004 0.00002 0.00021 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00004 0.00001 0.00003 0.00001 0.00002 -0.00005 -0.00004 0.00003 0.00001 0.00007 0.00000 -0.00007 0.00005 -0.00006 0.00002 0.00012 0.00010 -0.00015 0.00003 -0.00002 -0.00008 -0.00002 0.00005 -0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00032 0.00010 0.00020 -0.00004 0.00016 0.00020 0.00023 0.00005 0.00008 0.00033 0.00035 0.00048 0.00050 -0.00026 -0.00004 -0.00041 -0.00019 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00004 0.00003 -0.00053 -0.00031 -0.00037 -0.00055 -0.00033 -0.00039 0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00024 -0.00014 -0.00003 0.00007 -0.00012 0.00002 0.00010 -0.00019 -0.00001 0.00000 -0.00006 0.00005 -0.00007 -0.00002 -0.00006 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 -0.00004 0.00008 -0.00004 0.00006 -0.00001 -0.00005 -0.00005 0.00000 0.00005 0.00001 0.00006 -0.00003 0.00005 0.00002 -0.00011 -0.00018 0.00006 0.00012 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00044 0.00033 0.00042 -0.00007 0.00001 0.00006 -0.00002 -0.00001 -0.00009 0.00041 0.00060 0.00048 0.00066 -0.00033 -0.00024 -0.00039 -0.00030 0.00013 -0.00001 0.00021 0.00008 -0.00010 -0.00002 -0.00019 -0.00010 -0.00048 -0.00040 -0.00041 -0.00066 -0.00059 -0.00060 -0.00020 -0.00013 -0.00006 0.00001 0.00015 0.00006 0.00007 -0.00002 0.00017 0.00005 0.00010 -0.00002 -0.00015 -0.00003 -0.00005 0.00006 -0.00008 -0.00005 0.00021 0.00042 -0.00006 -0.00008 0.00015 -0.00023 0.00004 0.00003 0.00015 0.00004 -0.00006 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 -0.00007 0.00011 -0.00003 0.00013 -0.00001 -0.00011 0.00000 -0.00006 0.00007 0.00013 0.00016 -0.00018 0.00008 0.00000 -0.00019 -0.00021 0.00012 0.00009 0.00005 -0.00001 -0.00005 0.00007 -0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00000 0.00003 0.00076 0.00043 0.00062 -0.00012 0.00017 0.00026 0.00021 0.00004 -0.00002 0.00074 0.00095 0.00096 0.00116 -0.00059 -0.00028 -0.00081 -0.00050 0.00011 0.00000 0.00017 0.00005 -0.00010 -0.00002 -0.00015 -0.00008 -0.00101 -0.00071 -0.00078 -0.00121 -0.00092 -0.00098 -0.00016 -0.00011 -0.00004 0.00001 0.00012 0.00005 0.00005 -0.00002 0.00014 0.00004 0.00008 -0.00001 -0.00012 -0.00002 -0.00005 0.00005 3.86503 3.51398 3.48442 3.16210 2.35856 2.75070 2.70028 2.65627 2.66722 2.66708 2.89444 2.07238 2.66738 2.06885 2.66720 2.06735 2.67211 2.06895 2.67264 2.06909 2.06973 1.60105 2.08440 2.13690 2.06156 2.07252 2.09322 2.11726 2.17261 2.17092 1.93963 1.97181 1.88429 1.82090 1.87696 1.95876 1.95097 2.12938 1.91470 2.23904 2.07970 2.09639 2.10709 2.07854 2.09744 2.10720 2.09738 2.08755 2.09826 2.09853 2.08736 2.09729 2.09493 2.09434 2.09391 1.87073 -0.20680 -2.35949 -3.01983 0.13284 -1.10963 2.01150 2.05963 -1.10242 -0.11749 3.01634 2.99763 -0.15173 3.10173 -0.02790 -0.01254 3.14102 3.12482 -0.01393 0.00398 -3.13477 -3.12781 0.01623 -0.00721 3.13683 1.23759 -2.91284 -0.75538 -1.89625 0.23650 2.39396 0.00167 -3.14007 3.14040 -0.00134 0.00482 -3.13965 -3.13923 -0.00051 -0.00398 3.13998 3.13776 -0.00147 0.00069 3.13992 -3.13801 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000022 0.003821 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.072503e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 5 5 5 6 6 7 8 10 10 11 11 12 12 13 13 14 8 8 9 9 7 6 7 9 10 11 8 15 12 16 13 17 14 18 14 19 20 2.0453 1.8595 1.8438 1.6731 1.2481 1.4556 1.4289 1.4058 1.4114 1.4113 1.5316 1.0966 1.4115 1.0948 1.4114 1.094 1.414 1.0948 1.4143 1.0949 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 6 6 7 5 5 10 4 4 5 1 1 1 2 2 7 2 2 3 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 7 9 9 10 11 11 5 8 8 2 7 15 7 15 15 3 5 5 12 16 16 13 17 17 14 18 18 14 19 19 13 20 20 91.7358 119.4317 122.4294 118.1203 118.7393 119.9333 121.3168 124.4814 124.3881 111.1289 112.9691 107.9528 104.3405 107.5375 112.2287 111.7935 122.0166 109.6973 128.2828 119.155 120.1149 120.7298 119.0877 120.1758 120.7364 120.1697 119.6096 120.2207 120.237 119.5993 120.1635 120.0324 119.9965 119.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 10 10 4 4 4 5 5 5 6 6 16 16 6 6 17 17 10 10 18 18 11 11 19 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 1 7 15 3 5 10 11 10 11 4 8 4 8 2 3 2 3 12 16 12 16 13 17 13 17 1 2 15 1 2 15 14 18 14 18 14 19 14 19 13 20 13 20 12 20 12 107.1414 -11.8733 -135.2246 -173.0168 7.6016 -63.5922 115.2386 118.0057 -63.1634 -6.7744 172.7693 171.6964 -8.76 177.7495 -1.5825 -0.6725 179.9955 179.0322 -0.798 0.2182 -179.612 -179.2047 0.9311 -0.4046 179.7312 70.9661 -166.8529 -43.2357 -108.578 13.603 137.2201 0.1049 -179.9065 179.934 -0.0774 0.269 -179.8916 -179.8676 -0.0282 -0.2358 179.9051 179.7757 -0.0835 0.0464 179.9056 -179.792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.13639999999987 AuxInfo=1/0/N:14,12,13,10,11,6,8,7,9,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:20BrSS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s1s2s7;s2s3s5;s6;s6;s10;s11;s12s13;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.139938 0.000000 5.493161 2.982584 0.000000 3.306781 3.859128 5.002476 0.000000 3.795908 2.590889 2.692174 2.322911 0.000000 4.991963 4.005217 3.132771 2.844683 1.461047 0.000000 2.821392 2.684465 3.977129 1.199133 1.444997 2.522232 0.000000 1.943869 1.814557 4.225264 2.434810 2.438614 3.819458 1.520182 0.000000 4.041920 1.782531 1.605126 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0.19949 -0.49382 0.30146 -0.67771 0.30125 0.04428 0.63182 0.08081 0.07812 -0.24767 0.07057 0.60285 -0.83890 -0.02675 -0.24872 0.47303 1.09144 0.15704 0.20310 -2.51638 -0.02737 -0.69658 -3.51097 -0.15356 0.04717 -2.35760 -0.16154 0.00583 0.03395 0.03251 0.04036 -0.01141 -0.03609 0.04282 -0.02160 -0.00120 -0.08810 0.01683 0.00685 0.15048 -0.01608 -0.01333 -0.00733 -0.00015 -0.03809 -0.04810 -0.00191 -0.00198 -0.00105 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21731 0.76950 1.28302 1.11825 1.24600 0.45912 0.30185 0.40960 0.02151 0.02378 0.02130 0.74111 1.22724 0.97884 1.00658 1.09685 0.83595 1.79443 1.79529 1.80577 0.21063 0.21101 0.20912 0.65917 0.66538 0.80158 0.39313 0.42981 0.71625 0.74103 1.22736 0.97738 1.00860 1.07916 0.84401 1.80628 1.79612 1.79514 0.20963 0.21200 0.21229 0.80177 0.66088 0.64487 0.71908 0.46332 0.55831 1.13247 0.85915 0.98005 0.83500 1.28481 1.08322 1.03475 0.36346 0.24389 0.29320 1.15924 0.83092 0.82434 0.73263 0.97289 1.01534 1.08860 0.17482 0.12229 0.31778 1.17437 0.81404 0.76258 0.32689 0.77439 0.91593 0.88766 -0.16300 0.00088 0.02164 1.17450 0.81403 0.79459 0.16753 0.88904 0.83394 0.78420 0.01384 0.08040 0.10069 1.17437 0.81399 0.70408 0.98099 0.89420 0.80950 0.91057 0.15724 0.14808 0.34091 1.17445 0.81407 0.78606 0.62093 0.88881 0.88403 0.82066 0.22865 0.17794 0.24037 1.17437 0.81402 0.75723 0.52854 0.93847 0.86113 0.82677 0.08521 0.15955 0.18926 1.17437 0.81403 0.75785 0.51794 0.92753 0.86930 0.82784 0.04635 0.19884 0.19708 1.17439 0.81413 0.75730 0.51466 0.91884 0.86984 0.83253 -0.01628 0.16568 0.17825 1.17439 0.81414 0.75747 0.51239 0.92504 0.86469 0.83175 0.02533 0.12562 0.17037 1.17440 0.81414 0.75801 0.52514 0.94932 0.84963 0.81749 0.14148 0.07740 0.12525 0.49306 0.13273 0.51469 0.23238 0.51490 0.22426 0.51720 0.24488 0.51731 0.24537 0.51774 0.24352 1.6883 -0.0757 -0.9122 1.9205 -93.3531 -111.2274 -104.7548 -0.4627 3.6644 -11.1810 9.7587 -8.1156 -1.6430 -0.4627 3.6644 -11.1810 216.6069 -23.9403 -52.9171 71.9733 -11.4094 -32.0480 53.5364 -6.0595 -9.8847 -4.7947 -3574.7073 -1383.2882 -493.5470 -130.8439 88.6063 -107.6330 -156.2864 66.7127 -123.3943 -853.5249 -696.3337 -308.7641 -88.7941 7.2892 -34.6976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.13639999999987 AuxInfo=1/0/N:14,12,13,10,11,6,8,7,9,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:20BrSS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s1s2s7;s2s3s5;s6;s6;s10;s11;s12s13;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.257256 0.000000 5.510161 3.077265 0.000000 3.429156 3.947672 5.128075 0.000000 3.792287 2.668860 2.773019 2.370384 0.000000 4.940506 4.082754 3.224214 2.863925 1.455648 0.000000 2.908658 2.742279 4.041142 1.248126 1.428850 2.490902 0.000000 2.045330 1.859546 4.297613 2.462303 2.442353 3.809389 1.531591 0.000000 4.043735 1.843766 1.673085 3.598481 1.405756 2.507937 2.431292 2.658025 0.000000 5.066768 5.015563 4.215662 3.171030 2.467130 1.411414 3.123376 4.465940 3.558055 0.000000 6.209918 4.826301 3.427385 3.829346 2.482151 1.411344 3.540292 4.809804 3.175437 2.460637 0.000000 6.426885 6.358911 5.148982 4.294004 3.758890 2.434283 4.440949 5.845613 4.783860 1.411548 2.832791 0.000000 7.357905 6.210540 4.526475 4.799928 3.768082 2.433287 4.742581 6.111339 4.506319 2.831270 1.411439 2.449810 0.000000 7.452627 6.866924 5.279434 4.994480 4.265305 2.809807 5.109048 6.548771 5.168702 2.449104 2.450092 1.414020 1.414314 0.000000 2.548937 2.490669 5.154653 2.749277 3.290351 4.591114 2.189869 1.096635 3.537376 5.300381 5.450211 6.629072 6.749583 7.259226 0.000000 4.344388 4.914319 4.577421 3.044360 2.680967 2.177432 3.008915 4.172352 3.731407 1.094787 3.448676 2.184110 3.926004 3.445567 5.051103 0.000000 6.454283 4.568324 3.210332 4.173890 2.706138 2.177359 3.737837 4.801705 3.061879 3.448368 1.093989 3.926735 2.183419 3.445645 5.327088 4.346281 0.000000 6.829268 7.165858 6.043813 4.916518 4.636828 3.426662 5.175039 6.535639 5.668328 2.172164 3.927630 1.094843 3.443191 2.180959 7.329311 2.511945 5.021564 0.000000 8.332941 6.931836 5.083293 5.687605 4.650772 3.425911 5.630977 6.954685 5.249751 3.926186 2.172017 3.442827 1.094917 2.180672 7.522968 5.020913 2.511407 4.349542 0.000000 8.482834 7.956986 6.241550 5.979330 5.360548 3.905061 6.175582 7.630594 6.241180 3.440674 3.441212 2.178895 2.178885 1.095255 8.324715 4.351005 4.350477 2.512661 2.511623 0.000000 0.6822648 0.2689407 0.2153248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5356 NPrTT= 26173 LenC2= 4917 LenP2D= 16290. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 9.66D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1285.02092901459 -1284.77295259096 0.247976423630 -1285.17775274715 -0.404800156187 -1285.20965749533 -0.031904748181 -1285.24363862513 -0.033981129804 -1285.24632031683 -0.002681691701 -1285.24644464740 -0.000124330569 -1285.24651546006 -0.000070812662 -1285.24651922194 -0.000003761880 -1285.24652034551 -0.000001123570 -1285.24652055706 -0.000000211550 -1285.24652057400 -0.000000016932 -1285.24652057875 -0.000000004754 -1285.24652057892 -0.000000000168 -1285.24652057893 -0.000000000015 -1285.24652057898 -0.000000000047 -1285.24652058 16 1.272772089330e+03 -5.070894101720e+03 1.490481934526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746511. IVT= 106301 IEndB= 106301 NGot= 402653184 MDV= 299363089 LenX= 299363089 LenY= 299334087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.64247801e-01 -2.97964749e-02 -3.58870535e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.013911434 -0.021395645 0.012988373 -0.029193340 0.023011279 0.006197032 0.023114036 0.043076271 0.028845269 0.022952527 -0.059160152 -0.037970513 0.005696461 -0.010568272 -0.003602839 -0.015715364 -0.000224894 -0.001858391 -0.003547437 0.055663619 0.031493292 -0.001111586 0.005853957 -0.026307553 -0.007240421 -0.031383066 -0.019845401 -0.005624232 -0.001778464 0.000862578 -0.004340263 0.002866220 -0.002233743 0.004352562 -0.008207193 0.006465941 0.006344140 0.006945583 -0.006036051 0.010062317 -0.001420009 0.000587237 0.006331601 -0.002733114 0.010227613 -0.003144693 -0.001396347 0.001513367 -0.002499580 0.001823147 -0.001517086 0.001350150 -0.002525692 0.001970435 0.002118320 0.002066632 -0.001923200 0.004006233 -0.000513861 0.000143640 0.059160152 0.017437037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1285.26054512625 -1285.26066450477 -0.000119378515 -1285.26065622049 0.000008284275 -1285.26066564319 -0.000009422703 -1285.26066581707 -0.000000173879 -1285.26066585903 -0.000000041957 -1285.26066586151 -0.000000002477 -1285.26066586192 -0.000000000407 -1285.26066586199 -0.000000000079 -1285.26066586196 0.000000000032 -1285.26066586 10 1.271971029103e+03 -5.040474214554e+03 1.475691007128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746511. IVT= 106301 IEndB= 106301 NGot= 402653184 MDV= 299363089 LenX= 299363089 LenY= 299334087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.146593 -88.083477 -18.796685 -14.104358 -10.060507 -10.037554 -10.019235 -9.976101 -9.932934 -9.932373 -9.928289 -9.928059 -9.927845 -7.747708 -7.685308 -5.770526 -5.766018 -5.757333 -5.708350 -5.703099 -5.695265 -1.012863 -0.936467 -0.816856 -0.790009 -0.758970 -0.728227 -0.700141 -0.697764 -0.645759 -0.599687 -0.598433 -0.570297 -0.529215 -0.484342 -0.463052 -0.456036 -0.444062 -0.421056 -0.416332 -0.405486 -0.398507 -0.383271 -0.372481 -0.358402 -0.354535 -0.345657 -0.336396 -0.328163 -0.276628 -0.271155 -0.267514 -0.258686 -0.248349 -0.244220 -0.237705 -0.214922 -0.138473 -0.091388 -0.071044 -0.058102 -0.045914 -0.035626 -0.006180 0.030580 0.043816 0.054805 0.065175 0.071224 0.080820 0.107468 0.116001 0.123980 0.129692 0.135142 0.143867 0.150593 0.175843 0.199599 0.205739 0.216979 0.233193 0.254625 0.262241 0.268033 0.270678 0.285397 0.293070 0.305825 0.311877 0.321598 0.325738 0.337179 0.337545 0.359461 0.359954 0.372268 0.375026 0.384382 0.393620 0.399182 0.406078 0.413035 0.423276 0.432179 0.444062 0.446992 0.457657 0.475248 0.485056 0.496274 0.525396 0.538445 0.554545 0.567628 0.567891 0.591446 0.601875 0.613968 0.623851 0.636300 0.648465 0.667014 0.686316 0.720500 0.744155 0.780811 0.808698 0.815880 0.844717 0.872958 0.900749 0.909943 0.928178 0.944654 0.962069 0.994288 1.025170 1.044147 1.095708 1.124681 1.164896 1.223941 1.314584 1.412097 1.477070 1.652912 5.066772 5.074032 5.101156 5.141343 5.162635 5.175735 6.264892 7.333633 7.443045 22.272703 22.373417 22.389203 22.504360 22.530809 22.540757 22.609990 22.649922 22.749521 31.467774 41.506952 191.528611 191.700704 121.095847 121.096001 29.116501 22.044500 15.956746 15.957827 15.957086 15.956416 15.954682 15.954559 15.956067 15.955660 15.956295 18.392461 18.391411 17.453782 17.459570 17.472640 17.450480 17.461812 17.470947 2.463631 2.111186 1.538801 1.403857 1.734469 1.424500 1.622544 1.809848 2.130129 1.720803 1.691495 1.525061 1.429470 1.330435 1.316836 1.567434 1.478072 1.348235 1.810553 1.840456 1.187393 1.700145 1.642915 1.872698 1.675582 1.112781 1.537465 1.357205 1.452276 1.311769 1.000950 1.816144 1.323018 1.482669 1.775940 1.927459 1.801008 1.805227 1.816722 1.409820 1.899312 2.168165 2.298123 0.577239 0.805922 0.455716 1.724692 1.745662 1.727142 1.634238 1.157984 1.180482 1.538368 1.689283 1.657608 1.407289 1.739059 0.969533 1.404052 1.387092 1.212366 1.571856 1.797784 1.625768 1.579317 1.927289 1.530272 1.390315 1.848509 1.627669 1.704063 1.726866 1.904661 1.711120 1.625657 1.776800 1.724065 1.820793 1.807889 1.665134 1.917715 1.716540 2.100925 1.740668 1.541919 1.710983 2.169154 2.371318 1.946345 2.212807 2.599851 2.490807 2.560903 2.250243 2.240700 2.254611 3.311837 2.229759 2.130291 2.134816 2.263990 2.481137 2.550783 2.675407 2.748012 2.801597 2.714608 2.683721 2.872327 2.829386 2.930744 2.984740 2.893798 2.929833 2.937500 2.939786 3.075711 3.070987 2.688246 2.648445 2.567570 2.632777 2.742920 4.032419 3.084124 5.113931 13.779626 13.852207 13.850063 13.855373 13.886021 13.897995 4.117132 28.790417 29.780682 57.404351 57.402659 57.395606 57.405417 57.387468 57.402459 57.392968 57.396331 57.382029 80.072111 105.843586 495.094167 495.275905 1.271971029103D+03 PT1328S 2017-09-20T15:46:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br S S O N C C C C C C C C C H H H H H H 0.128768 0.421864 0.242760 -0.110007 -0.238844 0.484630 0.347247 -0.933928 -0.635965 -0.334563 -0.331152 -0.209331 -0.201185 -0.232264 0.374215 0.252930 0.260844 0.237915 0.237324 0.238742 0.00000 -10.03755 -10.01924 -9.97610 -9.93293 -9.93237 -9.92829 -9.92806 -9.92784 -7.74771 -7.68531 -5.77053 -5.76602 -5.75733 -5.70835 -5.70310 -5.69527 -1.01286 -0.93647 -0.81686 -0.79001 -0.75897 -0.72823 -0.70014 -0.69776 -0.64576 -0.59969 -0.59843 -0.57030 -0.52922 -0.48434 -0.46305 -0.45604 -0.44406 -0.42106 -0.41633 -0.40549 -0.39851 -0.38327 -0.37248 -0.35840 -0.35453 -0.34566 -0.33640 -0.32816 -0.27663 -0.27116 -0.26751 -0.25869 -0.24835 -0.24422 -0.23770 -0.21492 -0.13847 -0.09139 -0.07104 -0.05810 -0.04591 -0.03563 -0.00618 0.03058 0.04382 0.05481 0.06518 0.07122 0.08082 0.10747 0.11600 0.12398 0.12969 0.13514 0.14387 0.15059 0.17584 0.19960 0.20574 0.21698 0.23319 0.25462 0.26224 0.26803 0.27068 0.28540 0.29307 0.30582 0.31188 0.32160 0.32574 0.33718 0.33754 0.35946 0.35995 0.37227 0.37503 0.38438 0.39362 0.39918 0.40608 0.41303 0.42328 0.43218 0.44406 0.44699 0.45766 0.47525 0.48506 0.49627 0.52540 0.53844 0.55455 0.56763 0.56789 0.59145 0.60188 0.61397 0.62385 0.63630 0.64846 0.66701 0.68632 0.72050 0.74416 0.78081 0.80870 0.81588 0.84472 0.87296 0.90075 0.90994 0.92818 0.94465 0.96207 0.99429 1.02517 1.04415 1.09571 1.12468 1.16490 1.22394 1.31458 1.41210 1.47707 1.65291 5.06677 5.07403 5.10116 5.14134 5.16263 5.17574 6.26489 7.33363 7.44304 22.27270 22.37342 22.38920 22.50436 22.53081 22.54076 22.60999 22.64992 22.74952 31.46777 41.50695 191.52861 191.70070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14659 -88.08348 -18.79669 -14.10436 -10.06051 -10.03755 -10.01924 -9.97610 -9.93293 -9.93237 -9.92829 -9.92806 -9.92784 -7.74771 -7.68531 -5.77053 -5.76602 -5.75733 -5.70835 -5.70310 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1.09571 1.12468 1.16490 1.22394 1.31458 1.41210 1.47707 1.65291 5.06677 5.07403 5.10116 5.14134 5.16263 5.17574 6.26489 7.33363 7.44304 22.27270 22.37342 22.38920 22.50436 22.53081 22.54076 22.60999 22.64992 22.74952 31.46777 41.50695 191.52861 191.70070 -0.00004 -0.00003 0.00010 0.00009 -0.00045 0.00004 0.00006 -0.00010 -0.00003 -0.00006 -0.00007 0.00001 -0.00003 -0.00039 -0.00024 0.00004 -0.00014 -0.00009 0.00000 0.00000 0.00000 0.01178 0.00847 0.16707 0.24399 -0.26975 0.38372 0.01068 -0.12475 -0.17499 -0.03930 -0.10461 -0.03441 0.02690 0.00030 -0.06480 0.00460 0.04606 0.09962 0.01272 -0.01338 -0.02821 -0.03585 0.06092 0.00373 0.02652 -0.00454 0.00713 -0.00295 0.00758 -0.00432 0.00097 0.00079 -0.00637 -0.00947 0.01762 0.00040 0.09494 -0.08286 -0.06037 0.00062 0.01155 -0.07080 -0.05361 0.01640 0.00822 -0.00048 0.00492 -0.02270 0.01807 -0.05599 0.01023 0.01075 -0.01736 -0.00209 -0.01828 -0.01472 0.00692 0.01077 0.01075 0.01791 0.03914 0.00298 0.04424 0.03594 0.00523 0.01458 0.02414 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0.22439 -0.04961 0.55218 0.01959 0.24120 -0.17921 0.07052 -0.73027 -0.75123 -0.03340 0.10404 -0.04929 1.18245 -0.07287 0.14555 -2.46456 -0.11804 0.65227 -3.46653 -0.02795 0.17368 -2.33813 -0.14693 0.00658 0.02242 0.03048 0.03068 -0.01314 -0.03447 0.06413 -0.02481 -0.01894 -0.08317 0.02048 0.01238 0.14012 -0.03236 -0.00816 0.00115 -0.00015 -0.04404 -0.04459 -0.00553 -0.00274 -0.00460 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21917 0.76730 1.30020 1.14779 1.18117 0.49890 0.35303 0.38458 0.02302 0.02429 0.02273 0.74114 1.22719 0.97957 1.00626 1.10363 0.85218 1.79334 1.79290 1.80707 0.21112 0.21153 0.20908 0.64019 0.63142 0.81539 0.42011 0.40322 0.77245 0.74107 1.22731 0.97807 1.00830 1.08595 0.85600 1.80644 1.79459 1.79419 0.20967 0.21218 0.21260 0.80219 0.64156 0.62905 0.75560 0.47026 0.57906 1.13257 0.85907 0.98355 0.86017 1.28713 1.05931 1.01516 0.38297 0.25975 0.30721 1.15924 0.83094 0.82594 0.73169 0.97994 1.00570 1.08947 0.15026 0.09874 0.32597 1.17437 0.81408 0.76202 0.32770 0.77189 0.92425 0.87833 -0.16303 -0.03010 0.05453 1.17455 0.81408 0.79456 0.19637 0.87968 0.82578 0.77286 0.01700 0.07509 0.11275 1.17452 0.81395 0.71184 0.96911 0.89089 0.78331 0.87564 0.15508 0.16191 0.31978 1.17462 0.81408 0.77839 0.66722 0.85370 0.86397 0.78931 0.22748 0.16047 0.24728 1.17439 0.81403 0.75699 0.54135 0.93488 0.86970 0.80768 0.08270 0.14762 0.19455 1.17440 0.81405 0.75773 0.52759 0.92042 0.88026 0.80994 0.04189 0.19582 0.20321 1.17441 0.81415 0.75688 0.52752 0.91036 0.88099 0.81367 -0.01439 0.15568 0.19247 1.17441 0.81416 0.75717 0.52410 0.91849 0.87347 0.81319 0.03242 0.11105 0.18355 1.17443 0.81416 0.75805 0.53712 0.94409 0.85617 0.79794 0.13832 0.05938 0.14962 0.50079 0.12868 0.51219 0.23613 0.51253 0.22688 0.51459 0.24918 0.51469 0.25010 0.51487 0.24898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br S S O N C C C C C C C C C H H H H H H 0.077816 0.382208 0.195920 -0.146910 -0.197888 0.485961 0.337276 -0.856029 -0.576516 -0.323886 -0.325299 -0.211735 -0.202005 -0.229281 0.370529 0.251678 0.260592 0.236221 0.235205 0.236142 0.00000 7.32616180e-01 7.58916935e-02 -3.22213706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8621 0.1929 -0.8190 2.0434 -93.3334 -111.2267 -105.9795 -1.0580 4.0430 -10.3234 10.1798 -7.7135 -2.4663 -1.0580 4.0430 -10.3234 218.2836 -32.5183 -52.1293 75.6935 -12.2221 -34.5135 51.6363 -9.6660 -9.2618 -6.6147 -3552.0885 -1513.6698 -479.2056 -116.2697 128.6601 -90.1887 -123.0953 89.8065 -85.9071 -873.5995 -696.6816 -323.9313 -70.3339 17.8624 -19.7941 0 -1285.2606659 8.342E-9 4.688E-5 7.5684419,-5.7347919,-1.83365,-0.7865643,3.0058941,-7.6751887 C01 [X(C9H6Br1N1O1S2)] 0.7326162 0.0758917 -0.3222137 @ -0.000004610 0.000008711 -0.000012612 -0.000049640 0.000019372 -0.000019681 0.000049253 0.000140581 0.000062351 -0.000016214 0.000011852 0.000019115 0.000005279 0.000123117 0.000030462 -0.000051731 0.000000153 -0.000004639 0.000019435 -0.000038724 -0.000001374 -0.000007082 0.000001222 0.000023267 0.000025087 -0.000255281 -0.000095651 0.000045865 -0.000004425 -0.000005788 0.000030288 -0.000015741 -0.000005117 -0.000022291 0.000015321 0.000009525 -0.000006775 -0.000000359 0.000009314 -0.000003899 0.000003972 -0.000009666 -0.000002854 -0.000020134 -0.000007115 0.000002582 0.000003695 0.000006410 0.000000058 -0.000004078 -0.000008234 -0.000003236 0.000010348 0.000009047 -0.000006621 -0.000001963 -0.000003882 -0.000002896 0.000002359 0.000004269 282.13639999999987 AuxInfo=1/0/N:14,12,13,10,11,6,8,7,9,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:20BrSS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s1s2s7;s2s3s5;s6;s6;s10;s11;s12s13;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000180566 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6BrNOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.13639999999987 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,8,7,9,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:20BrSS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s1s2s7;s2s3s5;s6;s6;s10;s11;s12s13;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28173.inp" -scrdir="/scratch/" chk=000180566-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 32 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000048 0.033698 0.009928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.5515990545 169 379 169 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.13639999999987 AuxInfo=1/0/N:14,12,13,10,11,6,8,7,9,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:20BrSS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s1s2s7;s2s3s5;s6;s6;s10;s11;s12s13;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.257255 0.000000 5.510161 3.077265 0.000000 3.429156 3.947672 5.128074 0.000000 3.792286 2.668859 2.773019 2.370383 0.000000 4.940506 4.082754 3.224214 2.863924 1.455649 0.000000 2.908658 2.742279 4.041143 1.248126 1.428850 2.490902 0.000000 2.045330 1.859547 4.297613 2.462303 2.442353 3.809389 1.531591 0.000000 4.043735 1.843765 1.673085 3.598480 1.405756 2.507937 2.431293 2.658025 0.000000 5.066768 5.015562 4.215662 3.171030 2.467130 1.411414 3.123376 4.465940 3.558055 0.000000 6.209918 4.826301 3.427385 3.829345 2.482152 1.411344 3.540292 4.809804 3.175437 2.460637 0.000000 6.426885 6.358910 5.148982 4.294003 3.758889 2.434282 4.440948 5.845612 4.783859 1.411548 2.832791 0.000000 7.357904 6.210539 4.526475 4.799927 3.768082 2.433287 4.742581 6.111338 4.506319 2.831270 1.411439 2.449809 0.000000 7.452627 6.866923 5.279433 4.994480 4.265305 2.809806 5.109047 6.548770 5.168702 2.449104 2.450091 1.414020 1.414314 0.000000 2.548937 2.490668 5.154653 2.749277 3.290351 4.591115 2.189869 1.096635 3.537376 5.300381 5.450211 6.629071 6.749583 7.259226 0.000000 4.344388 4.914319 4.577421 3.044359 2.680967 2.177431 3.008915 4.172351 3.731407 1.094787 3.448675 2.184110 3.926004 3.445567 5.051103 0.000000 6.454283 4.568324 3.210331 4.173889 2.706138 2.177360 3.737837 4.801705 3.061880 3.448368 1.093989 3.926735 2.183418 3.445644 5.327089 4.346281 0.000000 6.829267 7.165857 6.043812 4.916517 4.636828 3.426662 5.175038 6.535638 5.668327 2.172164 3.927629 1.094843 3.443191 2.180959 7.329311 2.511945 5.021563 0.000000 8.332941 6.931835 5.083293 5.687604 4.650772 3.425911 5.630977 6.954685 5.249751 3.926186 2.172016 3.442827 1.094917 2.180672 7.522968 5.020912 2.511406 4.349542 0.000000 8.482834 7.956986 6.241550 5.979330 5.360549 3.905061 6.175581 7.630594 6.241181 3.440674 3.441212 2.178896 2.178885 1.095255 8.324716 4.351006 4.350476 2.512661 2.511623 0.000000 C9H6BrNOS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.13639999999987 AuxInfo=1/0/N:14,12,13,10,11,6,8,7,9,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:20BrSS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s1s2s7;s2s3s5;s6;s6;s10;s11;s12s13;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.6822649 0.2689407 0.2153249 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5356 NPrTT= 26173 LenC2= 4917 LenP2D= 16290. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 9.66D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1285.02572409182 -1284.33965695264 0.686067139178 -1284.88492564236 -0.545268689718 -1285.23566036232 -0.350734719964 -1285.22730499163 0.008355370692 -1285.25183946005 -0.024534468422 -1285.26050946280 -0.008670002751 -1285.26062563748 -0.000116174680 -1285.26064804079 -0.000022403306 -1285.26065465075 -0.000006609957 -1285.26065503623 -0.000000385484 -1285.26065508196 -0.000000045730 -1285.26065509001 -0.000000008047 -1285.26065509029 -0.000000000287 -1285.26065509035 -0.000000000050 -1285.26065509035 -0.000000000002 -1285.26065509 16 1.271971211711e+03 -5.040474695313e+03 1.475691229457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746783. IVT= 106573 IEndB= 106573 NGot= 402653184 MDV= 299362817 LenX= 299362817 LenY= 299333815 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652811 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105646533. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 1.01D-14 1.59D-09 XBig12= 5.18D+02 1.33D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.01D-14 1.59D-09 XBig12= 1.61D+02 3.19D+00. 60 vectors produced by pass 2 Test12= 1.01D-14 1.59D-09 XBig12= 2.21D+00 2.33D-01. 60 vectors produced by pass 3 Test12= 1.01D-14 1.59D-09 XBig12= 3.64D-03 9.46D-03. 56 vectors produced by pass 4 Test12= 1.01D-14 1.59D-09 XBig12= 2.01D-06 1.35D-04. 17 vectors produced by pass 5 Test12= 1.01D-14 1.59D-09 XBig12= 2.34D-10 2.17D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.59D-09 XBig12= 4.10D-14 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 317 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.625 -16.188 166.340 3.332 3.006 99.966 400.481 -89.482 415.058 28.612 -25.691 212.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.600S 2017-09-20T15:50:11.000+02:00 -88.14659 -88.08349 -18.79669 -14.10436 -10.06051 -10.03756 -10.01923 -9.97609 -9.93292 -9.93236 -9.92828 -9.92805 -9.92784 -7.74771 -7.68532 -5.77053 -5.76602 -5.75733 -5.70836 -5.70311 -5.69528 -1.01286 -0.93647 -0.81685 -0.79000 -0.75897 -0.72822 -0.70014 -0.69776 -0.64576 -0.59968 -0.59843 -0.57029 -0.52921 -0.48434 -0.46305 -0.45603 -0.44406 -0.42105 -0.41633 -0.40548 -0.39851 -0.38327 -0.37248 -0.35840 -0.35453 -0.34565 -0.33639 -0.32816 -0.27662 -0.27114 -0.26750 -0.25868 -0.24835 -0.24422 -0.23771 -0.21494 -0.13847 -0.09138 -0.07104 -0.05810 -0.04591 -0.03562 -0.00618 0.03060 0.04382 0.05484 0.06518 0.07123 0.08083 0.10748 0.11601 0.12398 0.12970 0.13516 0.14387 0.15061 0.17584 0.19961 0.20573 0.21701 0.23319 0.25463 0.26224 0.26805 0.27071 0.28540 0.29307 0.30579 0.31189 0.32162 0.32575 0.33718 0.33755 0.35954 0.35997 0.37230 0.37507 0.38439 0.39366 0.39920 0.40609 0.41304 0.42326 0.43220 0.44404 0.44701 0.45766 0.47525 0.48507 0.49626 0.52539 0.53847 0.55455 0.56765 0.56790 0.59145 0.60188 0.61397 0.62386 0.63626 0.64846 0.66701 0.68632 0.72050 0.74416 0.78082 0.80871 0.81589 0.84470 0.87297 0.90076 0.90995 0.92820 0.94465 0.96205 0.99425 1.02521 1.04415 1.09572 1.12468 1.16490 1.22396 1.31460 1.41212 1.47708 1.65291 5.06679 5.07404 5.10116 5.14130 5.16265 5.17573 6.26491 7.33364 7.44305 22.27271 22.37342 22.38920 22.50437 22.53081 22.54076 22.61000 22.64993 22.74953 31.46778 41.50695 191.52861 191.70070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br S S O N C C C C C C C C C H H H H H H 0.077848 0.382202 0.196004 -0.146920 -0.197956 0.486259 0.337316 -0.856027 -0.576669 -0.324004 -0.325376 -0.211771 -0.202033 -0.229264 0.370524 0.251684 0.260598 0.236234 0.235226 0.236124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br S S O N C C C C C C C C C 0.077848 0.382202 0.196004 -0.146920 -0.197956 0.486259 0.337316 -0.485503 -0.576669 -0.072320 -0.064777 0.024463 0.033193 0.006860 0.00000 -7.46251570e-01 -1.28263390e-01 2.69763237e-01 2.08624870e+02 -1.61883458e+01 1.66340242e+02 3.33191868e+00 3.00633606e+00 9.99656256e+01 -7.3228 -4.9807 -0.0005 0.0019 0.0025 4.7677 30.6555 38.5932 54.5854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6124 38.5502 54.5834 76.3254 131.6283 149.5954 190.9135 223.0054 262.4704 312.7939 385.5911 398.7918 405.7636 463.9511 490.7435 509.3188 551.9221 562.0033 613.8109 645.0059 695.4743 710.0824 716.5167 766.3219 791.1677 841.9638 915.5211 948.7741 974.6105 990.4354 999.2805 1004.3949 1027.1437 1083.5868 1131.2672 1142.6207 1175.4782 1182.5741 1188.3767 1229.4467 1300.4390 1318.5803 1386.6431 1442.0792 1479.9685 1601.6758 1606.9315 1644.8468 3136.8624 3143.9470 3146.8066 3157.4345 3167.2196 3176.9892 7.7126 5.3653 16.4125 7.1934 9.2629 10.1465 29.7535 9.6046 5.9173 11.9824 8.2811 17.2252 2.8108 8.2545 4.3416 16.3547 9.0491 8.1879 6.5495 6.4070 2.0002 5.7058 4.6714 2.3418 4.6116 1.2489 1.6596 3.9688 1.3984 6.2260 1.4121 6.7732 2.1813 1.5460 1.8486 1.6265 1.0528 1.1518 1.2950 7.2550 5.5598 1.4113 10.1483 2.2436 2.3365 6.6266 6.2289 12.3550 1.0854 1.0878 1.0889 1.0933 1.0973 1.1016 0.0043 0.0047 0.0288 0.0247 0.0946 0.1338 0.6389 0.2814 0.2402 0.6907 0.7254 1.6140 0.2727 1.0469 0.6160 2.4996 1.6241 1.5237 1.4539 1.5705 0.5700 1.6951 1.4130 0.8103 1.7008 0.5216 0.8196 2.1049 0.7826 3.5984 0.8308 4.0258 1.3559 1.0695 1.3939 1.2511 0.8571 0.9491 1.0775 6.4611 5.5398 1.4458 11.4967 2.7490 3.0152 10.0159 9.4766 19.6944 6.2928 6.3352 6.3528 6.4217 6.4855 6.5507 0.3037 0.3448 0.4513 1.4934 1.4620 1.0636 2.2401 4.4564 1.2426 0.6605 0.8953 3.6232 0.1651 20.1534 17.0005 12.5071 62.5495 34.8148 0.3295 26.3111 48.0883 20.5542 20.1506 38.0872 22.1190 0.1202 3.9001 0.8797 0.1588 2.6572 1.7759 30.7325 21.3371 9.6136 36.4704 56.8079 0.0197 1.2503 10.9153 387.3415 122.1533 15.7904 3.6279 6.2671 42.0513 3.5399 5.4931 214.2035 0.0341 2.1704 5.2235 21.2234 13.1934 7.9473 35 16 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.14 0.00 0.10 -0.04 -0.02 -0.10 -0.07 -0.02 -0.03 -0.01 -0.09 -0.21 -0.03 -0.02 -0.08 -0.05 0.01 -0.02 -0.02 -0.05 -0.13 -0.03 -0.01 -0.04 -0.04 -0.02 -0.07 -0.15 0.12 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